Thanks but when I do
mdl = complete_pdb(env, 'TvLDH.B99990002.pdb')
to
mdl = complete_pdb(env, 'TvLDH.pdb')
The first one is the one with the lowest energy in my case and the second one is the template. I get exactly the same data from TvLDH.profile
Is that logical ? how can I evaluate more my models ?
Thanks a lot
Mohammad
from modeller import *
from modeller.scripts import complete_pdb
log.verbose() # request verbose output
env = environ()
env.libs.topology.read(file='$(LIB)/top_heav.lib') # read topology
env.libs.parameters.read(file='$(LIB)/par.lib') # read parameters
# read model file
mdl = complete_pdb(env, 'TvLDH.B99990002.pdb')
# Assess with DOPE:
s = selection(mdl) # all atom selection
s.assess_dope(output='ENERGY_PROFILE NO_REPORT', file='TvLDH.profile',
normalize_profile=True, smoothing_window=15)